Engel, Thomas

Fechner, Uli

Oellien, Frank

English

Hochschulschriftenserver - Universität Frankfurt am Main

INTRODUCTION Open AccessGCC2011 – 25 years of computational chemistrymeetingsFrank Oellien1*, Uli Fechner2, Thomas Engel3From 7th German Conference on Chemoinformatics: 25 CIC-WorkshopGoslar, Germany. 6-8 November 20112 5y e a r sa g om e m b e r so ft h eChemistry-Information-Computers (CIC) division of the German ChemicalSociety (GDCh) [1] realized that the usage of computerswill play a major role in the processing of chemicalinformation and that computational methods will have alarge impact on chemical research approaches. At thattime, Computational Chemistry was not yet establishedas a research field. Thus, scientists working in this areawere typically chemists from all realms of chemistryw h oh a p p e n e dt oh a v ea ni n t e r e s ti nc o m p u t e r s .T oaddress the initial issues in the field of ComputationalChemistry in a collaborativem a n n e r ,t h ew o r k s h o p“Software-Entwicklung in der Chemie” (software develop-ment in chemistry) — later renamed the CIC-Workshop— was established. The foundations were laid in thisannual workshop and many projects and scientific out-comes originated from it in the years thereafter. Whilethe initial workshops focused on the implementation ofchemical databases, other topics, such as structure eluci-dation, structure representation and data mining, gainedimportance over the following years. The scientific net-work became more and more international over theintervening years, so much so that the CIC boarddecided in 2005 to change the, up to that point, Germanworkshop into an international conference. The 7th Ger-m a nC o n f e r e n c eo nC h e m o i n f o r m a t i c s(GCC2011)was held from the 6th to the 8th of November 2011 inGoslar, Germany. The CIC division invited the che-moinformatics and molecular modeling community tothe GCC2011 to celebrate the 25th anniversary of theCIC-workshop.The conference focused on recent developments andtrends in the fields ofChemoinformatics and Drug DiscoveryChemical Information, Patents and DatabasesMolecular ModelingComputational Materials Science and NanotechnologyAs always, contributions from other research areas ofComputational Chemistry were also welcome.Despite the recent major changes in the pharmaceuti-cal industry and the resulting decrease in research, thenumber of participants was comparable to the GermanConference on Chemoinformatics in 2010. The interna-tional character of the conference was even more pro-nounced than in the preceding years due to the 149participants from 18 countries (Figure 1, 2).Following the tradition, the conference was opened upby the “Free-Software-Session” and the “ChemoinformaticsMarket Place” on Sunday afternoon. Four Open Sourceprojects — T r a v i s ,K n i m e ,P a r a d o c Sa n dD e b i C h e m—were presented in the “Free-Software-Session” and threepreconference workshops were given by the companiesChemical Computing Group, Tripos and Xemistry. Thefirst day of the conference was concluded by dinner andan evening lecture by Johann Gasteiger (“25 Years of CIC– Achievements and Future Goals”) both of which tookplace in the ore mine of Rammelsberg.The program of the following two days included plen-ary lectures from six well-known keynote speakers fromindustry and academia (Oliver Kohlbacher, University ofTübingen, Germany; Colin Groom, CCDC, Cambridge,UK; Eva Rauls, University of Paderborn, Germany; ColinBatchelor, RCS, Cambridge, UK; Herbert Köppen, Boeh-ringer Ingelheim, Germany and Xavier Barril, Universityof Barcelona, Spain), as well as 17 lectures and 71 posterpresentations.A special highlight of the conference was the FIZ-CHEMIE-Berlin awards (Figure 3). The CIC divisionawards this prize every year to the best diploma thesisand the best PhD thesis in the field of Computational* Correspondence: Frank.Oellien@msd.de1GDCh-CIC Division Chair, Intervet Innovation GmbH – MSD Animal Health,Zur Propstei, 55270 Schwabenheim, GermanyFull list of author information is available at the end of the articleOellien et al. Journal of Cheminformatics 2012, 4(Suppl 1):A1http://www.jcheminf.com/content/4/S1/A1© 2012 Oellien et al; licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative CommonsAttribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction inany medium, provided the original work is properly cited.Chemistry. The prize for the PhD thesis was awarded toDr. Volker Hähnke from the group of Prof. GisbertSchneider, ETH Zurich for his dissertation “Text-basedSimilarity Searching for Hit- and Lead-Candidate Identi-fication”. The award for the best diploma thesis wasgiven to Daniel Moser from the group of Jun. Prof.Eugen Proschak, University of Frankfurt for his excellentmaster thesis “Design of Dual Ligands Using ExcessivePharmacophore Query Alignment”. Due to the close-down of the FIZ CHEMIE Berlin, these prizes wereawarded for the last time in 2011. To continue its sup-port of young German scientists in the future, startingwith the GCC2012, the CIC division will endow the“CIC Advancement Award for ComputationalChemistry”.The conference ended on Tuesday evening with aconference dinner and a speaker who was announced asa “special guest from MIT”. The special guest turnedout to be Thomas Fraps, a magician who presented avery entertaining show. In the end he left a pleased andFigure 1 149 participants from 18 countries and 5 continents attended the GCC2011.Figure 2 Participants of the 7th German Conference on Chemoinformatics (GCC2011), November 6 – 8, 2011 in Goslar, Germany.Oellien et al. Journal of Cheminformatics 2012, 4(Suppl 1):A1http://www.jcheminf.com/content/4/S1/A1Page 2 of 3puzzled audience who could not find the answers to his“scientific experiments”. A lot of problems in Computa-tional Chemistry have been solved in the last 25 years,yet the road ahead is full of challenging issues waitingto be tackled.Author details1GDCh-CIC Division Chair, Intervet Innovation GmbH – MSD Animal Health,Zur Propstei, 55270 Schwabenheim, Germany.2GDCh-CIC Division BoardMember, Beilstein-Institut zur Förderung der Chemischen Wissenschaften,Trakehner Str. 7-9, 60487 Frankfurt, Germany.3GDCh-CIC Division Co-Chairand Conference Chair, Fakultät für Chemie und Pharmazie, UniversitätMünchen, Butenandtstr. 5-13, 81377 München, Germany.Published: 1 May 2012References1. GDCh CIC Division. [http://www.gdch.de/cic].2. FIZ CHEMIE Berlin Award. [https://www.gdch.de/netzwerk-strukturen/fachstrukturen/chemie-information-computer-cic/cic-foerderpreis-fuer-computational-chemistry.html].doi:10.1186/1758-2946-4-S1-A1Cite this article as: Oellien et al.: GCC2011 – 25 years of computationalchemistry meetings. Journal of Cheminformatics 2012 4(Suppl 1):A1.Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge.Publish with ChemistryCentral and everyscientist can read your work free of chargeW. Jeffery Hurst, The Hershey Company.available free of charge to the entire scientific communitypeer reviewed and published immediately upon acceptancecited in PubMed and archived on PubMed Centralyours     you keep the copyrightSubmit your manuscript here:http://www.chemistrycentral.com/manuscript/Figure 3 FIZ CHEMIE Berlin Awards 2011: from left to right, Rene de Planque (Head of the FIZ CHEMIE Berlin), Volker Hähnke (FIZ CHEMIE Berlinawardee, dissertation prize; NCBI, Bethesda, USA), Daniel Moser (FIZ CHEMIE Berlin awardee, master thesis prize; University of Frankfurt, Germany)and Frank Oellien (Chair of the GDCh CIC division).Oellien et al. Journal of Cheminformatics 2012, 4(Suppl 1):A1http://www.jcheminf.com/content/4/S1/A1Page 3 of 3

GCC2011 – 25 years of computational chemistry meetings : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop

Goslar, Germany, 6 - 8 November 2011

GCC2011 – 25 years of computational chemistry meetings : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011

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